tris[[3,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxy]alumane

C72H39AlN6O3S6 — CID 23382152

IUPACtris[[3,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxy]alumane
SMILESc1ccc2sc(-c3ccc4cc(O[Al](Oc5cc6ccc(-c7nc8ccccc8s7)cc6cc5-c5nc6ccccc6s5)Oc5cc6ccc(-c7nc8ccccc8s7)cc6cc5-c5nc6ccccc6s5)c(-c5nc6ccccc6s5)cc4c3)nc2c1
InChIInChI=1S/3C24H14N2OS2.Al/c3*27-20-13-14-9-10-15(23-25-18-5-1-3-7-21(18)28-23)11-16(14)12-17(20)24-26-19-6-2-4-8-22(19)29-24;/h3*1-13,27H;/q;;;+3/p-3
InChIKeyBWGZBUVZQKTMQS-UHFFFAOYSA-K
MW1255.53 g/mol
LogP21.33
Rot. Bonds12

About tris[[3,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxy]alumane

tris[[3,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxy]alumane (PubChem CID 23382152) has the molecular formula C72H39AlN6O3S6 and a molecular weight of 1255.53 g/mol. Its IUPAC name is tris[[3,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxy]alumane.

Molecular Properties

Compound Nametris[[3,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxy]alumane
PubChem CID23382152
Molecular FormulaC72H39AlN6O3S6
Molecular Weight1255.53 g/mol
Exact Mass1254.12
IUPAC Nametris[[3,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxy]alumane
SMILESc1ccc2sc(-c3ccc4cc(O[Al](Oc5cc6ccc(-c7nc8ccccc8s7)cc6cc5-c5nc6ccccc6s5)Oc5cc6ccc(-c7nc8ccccc8s7)cc6cc5-c5nc6ccccc6s5)c(-c5nc6ccccc6s5)cc4c3)nc2c1
InChIInChI=1S/3C24H14N2OS2.Al/c3*27-20-13-14-9-10-15(23-25-18-5-1-3-7-21(18)28-23)11-16(14)12-17(20)24-26-19-6-2-4-8-22(19)29-24;/h3*1-13,27H;/q;;;+3/p-3
InChIKeyBWGZBUVZQKTMQS-UHFFFAOYSA-K
XLogP21.33
TPSA105.03 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001255.53
LogP ≤ 521.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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Related Compounds

3-(1,3-Benzothiazol-2-yl)-1-[3-(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
CID 137082980
Dizinc;tetrakis(2-(1,3-benzothiazol-2-yl)phenolate)
CID 139119825
11,11-Diphenyl-12-oxa-3-thia-10-azonia-11-boranuidapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,13,15,17,19-nonaene
CID 139160731
3,6-Bis(1,3-benzothiazol-2-yl)-1-[[4-[[4-[[3,6-bis(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]naphthalen-2-ol
CID 23382133
Sodium 3,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-olate
CID 23382135
2-[20-(1,3-Benzothiazol-2-yl)-9,22-dioxaheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3(8),4,6,10,12,14(28),15(27),16(21),17,19,23,25-tridecaen-7-yl]-1,3-benzothiazole
CID 57564834
Beryllium bis(2-(1,3-benzothiazol-3-ium-2-yl)-4-naphthalen-2-ylphenolate)
CID 57621621
CID 57621667
CID 57621667
CID 57621772
CID 57621772
Beryllium bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate)
CID 57621789
CID 57621807
CID 57621807
CID 57621822
CID 57621822

Frequently Asked Questions

What is the IUPAC name of tris[[3,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxy]alumane?
The IUPAC name of tris[[3,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxy]alumane (CID 23382152) is tris[[3,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxy]alumane.
What is the SMILES notation for tris[[3,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxy]alumane?
The canonical SMILES for tris[[3,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxy]alumane is c1ccc2sc(-c3ccc4cc(O[Al](Oc5cc6ccc(-c7nc8ccccc8s7)cc6cc5-c5nc6ccccc6s5)Oc5cc6ccc(-c7nc8ccccc8s7)cc6cc5-c5nc6ccccc6s5)c(-c5nc6ccccc6s5)cc4c3)nc2c1.
What is the InChIKey of tris[[3,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxy]alumane?
The InChIKey is BWGZBUVZQKTMQS-UHFFFAOYSA-K. The full InChI is InChI=1S/3C24H14N2OS2.Al/c3*27-20-13-14-9-10-15(23-25-18-5-1-3-7-21(18)28-23)11-16(14)12-17(20)24-26-19-6-2-4-8-22(19)29-24;/h3*1-13,27H;/q;;;+3/p-3.
What are the key properties of tris[[3,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxy]alumane?
tris[[3,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxy]alumane has a molecular weight of 1255.53 g/mol, XLogP of 21.33, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tris[[3,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxy]alumane is sourced from PubChem (CID 23382152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).